diazene;ethane;2-fluorobenzonitrile;hydrate

C11H20FN3O — CID 157275589

IUPACdiazene;ethane;2-fluorobenzonitrile;hydrate
SMILESCC.CC.N#Cc1ccccc1F.O.[H]/N=N/[H]
InChIInChI=1S/C7H4FN.2C2H6.H2N2.H2O/c8-7-4-2-1-3-6(7)5-9;3*1-2;/h1-4H;2*1-2H3;1-2H;1H2/b;;;2-1+;
InChIKeyWSNMENCLZZTGGT-WAUWOPGMSA-N
MW229.30 g/mol
LogP3.52
Rot. Bonds

About diazene;ethane;2-fluorobenzonitrile;hydrate

diazene;ethane;2-fluorobenzonitrile;hydrate (PubChem CID 157275589) has the molecular formula C11H20FN3O and a molecular weight of 229.30 g/mol. Its IUPAC name is diazene;ethane;2-fluorobenzonitrile;hydrate.

Molecular Properties

Compound Namediazene;ethane;2-fluorobenzonitrile;hydrate
PubChem CID157275589
Molecular FormulaC11H20FN3O
Molecular Weight229.30 g/mol
Exact Mass229.16
IUPAC Namediazene;ethane;2-fluorobenzonitrile;hydrate
SMILESCC.CC.N#Cc1ccccc1F.O.[H]/N=N/[H]
InChIInChI=1S/C7H4FN.2C2H6.H2N2.H2O/c8-7-4-2-1-3-6(7)5-9;3*1-2;/h1-4H;2*1-2H3;1-2H;1H2/b;;;2-1+;
InChIKeyWSNMENCLZZTGGT-WAUWOPGMSA-N
XLogP3.52
TPSA102.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diazene;ethane;2-fluorobenzonitrile;hydrate?
The IUPAC name of diazene;ethane;2-fluorobenzonitrile;hydrate (CID 157275589) is diazene;ethane;2-fluorobenzonitrile;hydrate.
What is the SMILES notation for diazene;ethane;2-fluorobenzonitrile;hydrate?
The canonical SMILES for diazene;ethane;2-fluorobenzonitrile;hydrate is CC.CC.N#Cc1ccccc1F.O.[H]/N=N/[H].
What is the InChIKey of diazene;ethane;2-fluorobenzonitrile;hydrate?
The InChIKey is WSNMENCLZZTGGT-WAUWOPGMSA-N. The full InChI is InChI=1S/C7H4FN.2C2H6.H2N2.H2O/c8-7-4-2-1-3-6(7)5-9;3*1-2;/h1-4H;2*1-2H3;1-2H;1H2/b;;;2-1+;.
What are the key properties of diazene;ethane;2-fluorobenzonitrile;hydrate?
diazene;ethane;2-fluorobenzonitrile;hydrate has a molecular weight of 229.30 g/mol, XLogP of 3.52, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diazene;ethane;2-fluorobenzonitrile;hydrate is sourced from PubChem (CID 157275589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).